GENERAL INFO

Title: 000247496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -403.730087602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5125 -0.0001 -0.7858 0.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8325 -52.8790 -62.8118 -0.0002 -1.8606 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -403.730087203 Eh
Zero-point correction 0.176945 Eh
Thermal correction to Energy 0.185354 Eh
Thermal correction to Enthalpy 0.186298 Eh
Thermal correction to Gibbs Free Energy 0.143785 Eh
Sum of electronic and zero-point Energies -403.553142 Eh
Sum of electronic and thermal Energies -403.544733 Eh
Sum of electronic and thermal Enthalpies -403.543789 Eh
Sum of electronic and thermal Free Energies -403.586302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8308 -0.4357 0.0000 0.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1369 -59.3375 -52.8788 1.3837 0.0000 0.0000

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